6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine

C21H23N5O4 — CID 68806763

IUPAC6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(NCCc3cccnc3)n2)c(OC)c1
InChIInChI=1S/C21H23N5O4/c1-29-17-6-5-16(19(12-17)30-2)14-24-20-8-7-18(26(27)28)21(25-20)23-11-9-15-4-3-10-22-13-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25)
InChIKeyZKBCPQJULWITEG-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.67
Rot. Bonds10

About 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine

6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine (PubChem CID 68806763) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
PubChem CID68806763
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(NCCc3cccnc3)n2)c(OC)c1
InChIInChI=1S/C21H23N5O4/c1-29-17-6-5-16(19(12-17)30-2)14-24-20-8-7-18(26(27)28)21(25-20)23-11-9-15-4-3-10-22-13-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25)
InChIKeyZKBCPQJULWITEG-UHFFFAOYSA-N
XLogP3.67
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-methyl-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790541
6-methyl-5-nitro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 80718289
3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790211
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
3-nitro-6-(2-pyridin-3-ylethylamino)pyridine-2-carbonitrile
CID 103471291
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
5-methoxy-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 106503992
2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995503
6-methoxy-N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 79881497
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
5-methoxy-2-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 61261961
(2,4-dimethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 5045085

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine?
The IUPAC name of 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine (CID 68806763) is 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine?
The canonical SMILES for 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine is COc1ccc(CNc2ccc([N+](=O)[O-])c(NCCc3cccnc3)n2)c(OC)c1.
What is the InChIKey of 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine?
The InChIKey is ZKBCPQJULWITEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-29-17-6-5-16(19(12-17)30-2)14-24-20-8-7-18(26(27)28)21(25-20)23-11-9-15-4-3-10-22-13-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine?
6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine has a molecular weight of 409.45 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine is sourced from PubChem (CID 68806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).